carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C29H32N2O5 — CID 162115929

IUPACcarbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(C3CCC(C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H32N2O3.CO2/c1-18-26(29-28(31)32-19(2)20-6-4-3-5-7-20)27(33-30-18)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-9-21;2-1-3/h3-7,14-17,19,21-23H,8-13H2,1-2H3,(H,29,31);
InChIKeyZGTKJIDWNSQJLJ-UHFFFAOYSA-N
MW488.58 g/mol
LogP7.06
Rot. Bonds6

About carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 162115929) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID162115929
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namecarbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(C3CCC(C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O
InChIInChI=1S/C28H32N2O3.CO2/c1-18-26(29-28(31)32-19(2)20-6-4-3-5-7-20)27(33-30-18)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-9-21;2-1-3/h3-7,14-17,19,21-23H,8-13H2,1-2H3,(H,29,31);
InChIKeyZGTKJIDWNSQJLJ-UHFFFAOYSA-N
XLogP7.06
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-phenylethyl] N-[5-(7-cyclopropyl-9,10-dihydrophenanthren-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 89449272
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 158665740
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-cyclopropyl-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 159063140
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 162115929) is carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(C3CCC(C4CC4)CC3)cc2)c1NC(=O)OC(C)c1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is ZGTKJIDWNSQJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3.CO2/c1-18-26(29-28(31)32-19(2)20-6-4-3-5-7-20)27(33-30-18)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-9-21;2-1-3/h3-7,14-17,19,21-23H,8-13H2,1-2H3,(H,29,31);.
What are the key properties of carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 488.58 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 162115929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).